smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=S)NC(=O)C1=Cc1cccc(OCc2ccccc2)c1 ZINC000001621551 462584997 /nfs/dbraw/zinc/58/49/97/462584997.db2.gz DQUXSZDWYRDPOJ-UHFFFAOYSA-N -1 1 338.388 2.180 40 10 EECBMM CCCCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000408530043 466679904 /nfs/dbraw/zinc/67/99/04/466679904.db2.gz IKAVBZKVUPBKKP-UHFFFAOYSA-N -1 1 338.816 2.433 40 10 EECBMM O=C1[N-]C(=S)SC1=CNNc1ccc(Br)cc1 ZINC000101647474 219150342 /nfs/dbraw/zinc/15/03/42/219150342.db2.gz LVODZSXUMZMYIA-VMPITWQZSA-N -1 1 330.232 2.355 40 10 EECBMM CCN1C(=O)/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)[N-]C1=S ZINC000409392729 466687799 /nfs/dbraw/zinc/68/77/99/466687799.db2.gz RNMSNLKHPNKBAZ-GXDHUFHOSA-N -1 1 343.383 2.263 40 10 EECBMM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(O)cc2)c(C)s1 ZINC000006680074 462695930 /nfs/dbraw/zinc/69/59/30/462695930.db2.gz BLCXBNOHAZODNE-UHFFFAOYSA-N -1 1 340.426 2.313 40 10 EECBMM COc1ccc2ccccc2c1C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000195751878 464083090 /nfs/dbraw/zinc/08/30/90/464083090.db2.gz NZBZTKVFDJASET-LCYFTJDESA-N -1 1 326.377 2.105 40 10 EECBMM CCOc1ccc(C=C2C(=O)[N-]C(=S)N(CC)C2=O)c(OCC)c1 ZINC000409390288 466687706 /nfs/dbraw/zinc/68/77/06/466687706.db2.gz CGIXSOLOSUUPEF-UKTHLTGXSA-N -1 1 348.424 2.131 40 10 EECBMM C[C@@H]1CC(C)(C)N(C)c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc21 ZINC000113773164 462612327 /nfs/dbraw/zinc/61/23/27/462612327.db2.gz YBLCSVFHLYASPJ-SNVBAGLBSA-N -1 1 343.452 2.323 40 10 EECBMM CC(C)Oc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1Cl ZINC000408911806 466683421 /nfs/dbraw/zinc/68/34/21/466683421.db2.gz DLJKNNUGPZJBDD-UXBLZVDNSA-N -1 1 338.816 2.384 40 10 EECBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1Cc1cccc(F)c1 ZINC000408873579 466683617 /nfs/dbraw/zinc/68/36/17/466683617.db2.gz SHXOJORQJLSRKN-UHFFFAOYSA-N -1 1 340.379 2.331 40 10 EECBMM COc1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)ccc1F ZINC000007361140 462732902 /nfs/dbraw/zinc/73/29/02/462732902.db2.gz LYSMDHYJIGZONE-UHFFFAOYSA-N -1 1 325.317 2.364 40 10 EECBMM CCN1C(=O)/C(=C/c2cccn2-c2ccccc2C)C(=O)[N-]C1=S ZINC000409391397 466687542 /nfs/dbraw/zinc/68/75/42/466687542.db2.gz JDCNJHUOCVXKOY-SDNWHVSQSA-N -1 1 339.420 2.432 40 10 EECBMM O=C1[N-]C(=S)S/C1=C/c1cc(Br)c(O)cc1O ZINC000005567047 462662680 /nfs/dbraw/zinc/66/26/80/462662680.db2.gz HHTDQWXECXTEOH-KRXBUXKQSA-N -1 1 332.200 2.349 40 10 EECBMM COCCn1c(C)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1C ZINC000035109039 463431402 /nfs/dbraw/zinc/43/14/02/463431402.db2.gz HCBFWWWUYPCECA-ATVHPVEESA-N -1 1 339.395 2.213 40 10 EECBMM CCN1C(=O)C(=Cc2ccc(N3CCOCC3)cc2)C(=O)[N-]C1=S ZINC000005823051 462669719 /nfs/dbraw/zinc/66/97/19/462669719.db2.gz KLCRHGMVUUFXPH-SDNWHVSQSA-N -1 1 345.424 2.010 40 10 EECBMM COc1cc(N(C)C)ccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000108123016 463590847 /nfs/dbraw/zinc/59/08/47/463590847.db2.gz XKCKOSMBAAYPLC-WJDWOHSUSA-N -1 1 337.379 2.223 40 10 EECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(C)C ZINC000096193595 1357933122 /nfs/dbraw/zinc/93/31/22/1357933122.db2.gz YDPUEJBCVAQCPD-UHFFFAOYSA-N -1 1 348.424 2.034 40 10 EECBMM COc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1Cl ZINC000408911385 257886614 /nfs/dbraw/zinc/88/66/14/257886614.db2.gz NCZCCMAHGMQQAQ-XVNBXDOJSA-N -1 1 345.207 2.259 40 10 EECBMM Cc1cccc2c([O-])c(C=C3C(=O)NN=C3c3ccccc3)c(=O)[nH]c12 ZINC000000097130 462541742 /nfs/dbraw/zinc/54/17/42/462541742.db2.gz ZDMQBPSBGVZQEH-GXDHUFHOSA-N -1 1 345.358 2.460 40 10 EECBMM Cc1cccc2c(=O)c(C=C3C(=O)NN=C3c3ccccc3)c([O-])[nH]c12 ZINC000000097130 462541744 /nfs/dbraw/zinc/54/17/44/462541744.db2.gz ZDMQBPSBGVZQEH-GXDHUFHOSA-N -1 1 345.358 2.460 40 10 EECBMM CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)NC1=O ZINC000409048855 466685759 /nfs/dbraw/zinc/68/57/59/466685759.db2.gz UGVOJYDVEAIRPN-UHFFFAOYSA-N -1 1 329.139 2.142 40 10 EECBMM CCOc1c(Cl)cc(Cl)cc1/C=C1/C(=O)[N-]C(=O)NC1=O ZINC000409048855 466685765 /nfs/dbraw/zinc/68/57/65/466685765.db2.gz UGVOJYDVEAIRPN-UHFFFAOYSA-N -1 1 329.139 2.142 40 10 EECBMM CCNc1nc(NCC)[n-]c(=NNC(=S)Nc2ccccc2)n1 ZINC000073667113 203270042 /nfs/dbraw/zinc/27/00/42/203270042.db2.gz YFBCKWJFISGJMI-UHFFFAOYSA-N -1 1 332.437 2.049 40 10 EECBMM Nc1nc2[n-]c(N=Nc3ccc(Br)cc3)nc2c(=O)[nH]1 ZINC000018178302 463008657 /nfs/dbraw/zinc/00/86/57/463008657.db2.gz WOLARJZCVLUQAA-VHEBQXMUSA-N -1 1 334.137 2.406 40 10 EECBMM CN(C)c1ccc(C=C2C(=O)[N-]C(=S)N2C(=O)[C@H]2CCCO2)cc1 ZINC000033757431 463424172 /nfs/dbraw/zinc/42/41/72/463424172.db2.gz XJIUNSQJLHZFRN-JWAFFJSPSA-N -1 1 345.424 2.356 40 10 EECBMM CC[C@H](C)N1C(=O)C(=CNCCC2=CCCCC2)C(=O)[N-]C1=S ZINC000005799736 1351732244 /nfs/dbraw/zinc/73/22/44/1351732244.db2.gz JPRCGHBIDNJSLS-PBBNAPBQSA-N -1 1 335.473 2.392 40 10 EECBMM CCN1C(=O)C(=Cc2cc(C)n(CCOC)c2C)C(=O)[N-]C1=S ZINC000006950821 257865084 /nfs/dbraw/zinc/86/50/84/257865084.db2.gz BHXNITIOKANZDS-UKTHLTGXSA-N -1 1 335.429 2.238 40 10 EECBMM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\NC(=O)NC3=O)o2)c1 ZINC000002975777 462609450 /nfs/dbraw/zinc/60/94/50/462609450.db2.gz ZUURVBBHBUXIAZ-WDZFZDKYSA-N -1 1 332.699 2.479 40 10 EECBMM CCN1C(=O)/C(=C/c2cc(Br)cs2)C(=O)[N-]C1=S ZINC000409392053 466688031 /nfs/dbraw/zinc/68/80/31/466688031.db2.gz NONAZCZQFGPRNS-XBXARRHUSA-N -1 1 345.243 2.157 40 10 EECBMM CCCCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCC ZINC000096193594 463201309 /nfs/dbraw/zinc/20/13/09/463201309.db2.gz ALRMXKIEZVPYIB-UHFFFAOYSA-N -1 1 348.424 2.179 40 10 EECBMM CCOc1c(Cl)cc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000409050027 466685815 /nfs/dbraw/zinc/68/58/15/466685815.db2.gz ZNMOXBKGLGXIKK-UHFFFAOYSA-N -1 1 345.207 2.306 40 10 EECBMM Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000013424463 462893258 /nfs/dbraw/zinc/89/32/58/462893258.db2.gz DVXXSGBRUGVNFD-ZSOIEALJSA-N -1 1 339.351 2.281 40 10 EECBMM CCNc1nc(NCC)[n-]c(=NNC(=S)Nc2ccccc2C)n1 ZINC000001100631 462578060 /nfs/dbraw/zinc/57/80/60/462578060.db2.gz NMEOQDDJZLDQHO-UHFFFAOYSA-N -1 1 346.464 2.357 40 10 EECBMM CC1=CC(C)(C)N(C)c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc21 ZINC000113813119 462613157 /nfs/dbraw/zinc/61/31/57/462613157.db2.gz CQZYUSTWNNZSAY-UHFFFAOYSA-N -1 1 341.436 2.233 40 10 EECBMM C[C@H]1CC(C)(C)N(C)c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc21 ZINC000113773166 462612201 /nfs/dbraw/zinc/61/22/01/462612201.db2.gz YBLCSVFHLYASPJ-JTQLQIEISA-N -1 1 343.452 2.323 40 10 EECBMM CC(C)n1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21 ZINC000408916953 466684184 /nfs/dbraw/zinc/68/41/84/466684184.db2.gz JKCGSGDFCRDOOS-MDWZMJQESA-N -1 1 327.409 2.479 40 10 EECBMM Cc1cc(N2CCCCC2)ccc1C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000408909200 257886441 /nfs/dbraw/zinc/88/64/41/257886441.db2.gz FOXYSDSEKWUMEA-RVDMUPIBSA-N -1 1 343.452 2.242 40 10 EECBMM Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000408811194 466682872 /nfs/dbraw/zinc/68/28/72/466682872.db2.gz KQANFLAMSONVSV-AUWJEWJLSA-N -1 1 339.351 2.281 40 10 EECBMM COc1cc(N2CCOCC2)ccc1C=C1SC(=S)[N-]C1=O ZINC000409245088 466686287 /nfs/dbraw/zinc/68/62/87/466686287.db2.gz NFEZSVQIKRIZGG-MDWZMJQESA-N -1 1 336.438 2.021 40 10 EECBMM CCN1C(=O)/C(=C/c2cccc(OC)c2OC(C)C)C(=O)[N-]C1=S ZINC000409392505 466687915 /nfs/dbraw/zinc/68/79/15/466687915.db2.gz PTUKQGMYCCGRPV-FMIVXFBMSA-N -1 1 348.424 2.129 40 10 EECBMM COc1cc(C)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1C(C)C ZINC000408913075 466683534 /nfs/dbraw/zinc/68/35/34/466683534.db2.gz KOEAHYRDLPWZJR-MDWZMJQESA-N -1 1 332.425 2.384 40 10 EECBMM CCN1C(=O)/C(=C/c2cccn2-c2ccc(C)cc2)C(=O)[N-]C1=S ZINC000409390489 466687582 /nfs/dbraw/zinc/68/75/82/466687582.db2.gz DHZFZBZRCPHAMS-RVDMUPIBSA-N -1 1 339.420 2.432 40 10 EECBMM CCN1C(=O)/C(=C/c2cccn2-c2cccc(C)c2)C(=O)[N-]C1=S ZINC000409391012 466687940 /nfs/dbraw/zinc/68/79/40/466687940.db2.gz GTMCQDZLZOUXLU-RVDMUPIBSA-N -1 1 339.420 2.432 40 10 EECBMM COc1ccc([C@@H]2NCCc3cc(O)c(O)cc32)c(C(=O)[O-])c1OC ZINC000008473479 295228370 /nfs/dbraw/zinc/22/83/70/295228370.db2.gz GILKJFYTVKBJOQ-INIZCTEOSA-N -1 1 345.351 2.048 40 10 EECBMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C ZINC000408621754 527024606 /nfs/dbraw/zinc/02/46/06/527024606.db2.gz MDDTYZRKBQGLRL-UHFFFAOYSA-N -1 1 348.380 2.483 40 10 EECBMM O=C1[N-]C(=O)/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)N1 ZINC000003155052 462611410 /nfs/dbraw/zinc/61/14/10/462611410.db2.gz BZFMEMPURDZCCH-UHFFFAOYSA-N -1 1 330.083 2.491 40 10 EECBMM O=C1[N-]C(=O)/C(=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)N1 ZINC000003155052 462611414 /nfs/dbraw/zinc/61/14/14/462611414.db2.gz BZFMEMPURDZCCH-UHFFFAOYSA-N -1 1 330.083 2.491 40 10 EECBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(SCc2ccco2)o1 ZINC000041077963 463465331 /nfs/dbraw/zinc/46/53/31/463465331.db2.gz MIGRIPQYDKOGOG-UHFFFAOYSA-N -1 1 334.378 2.079 40 10 EECBMM CN(C)c1ccc(C=C2C(=O)[N-]C(=S)N2C(=O)[C@@H]2CCCO2)cc1 ZINC000033757429 257855132 /nfs/dbraw/zinc/85/51/32/257855132.db2.gz XJIUNSQJLHZFRN-UELRPHRMSA-N -1 1 345.424 2.356 40 10 EECBMM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1F ZINC000032585274 463382251 /nfs/dbraw/zinc/38/22/51/463382251.db2.gz NGAMKFSOVDIYCH-UHFFFAOYSA-N -1 1 325.317 2.364 40 10 EECBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(N2Cc3ccccc3C2)cc1 ZINC000004994042 210352937 /nfs/dbraw/zinc/35/29/37/210352937.db2.gz NSJKYLZEJRKIAM-UHFFFAOYSA-N -1 1 349.415 2.121 40 10 EECBMM CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2F)C(=O)[N-]C1=S ZINC000409391150 466687629 /nfs/dbraw/zinc/68/76/29/466687629.db2.gz HKBFFMLFWMOQPM-UKTHLTGXSA-N -1 1 347.415 2.073 40 10 EECBMM CC[C@@H](C)N1C(=O)C(=CNCCC2=CCCCC2)C(=O)[N-]C1=S ZINC000005799717 1351732217 /nfs/dbraw/zinc/73/22/17/1351732217.db2.gz JPRCGHBIDNJSLS-POKNLVKOSA-N -1 1 335.473 2.392 40 10 EECBMM Cc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c(C)n1C[C@@H]1CCCO1 ZINC000059109168 463640696 /nfs/dbraw/zinc/64/06/96/463640696.db2.gz RUHBKQLAWSCLGK-LBPRGKRZSA-N -1 1 333.413 2.039 40 10 EECBMM Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1C[C@@H]1CCCO1 ZINC000059109168 463640701 /nfs/dbraw/zinc/64/07/01/463640701.db2.gz RUHBKQLAWSCLGK-LBPRGKRZSA-N -1 1 333.413 2.039 40 10 EECBMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1C[C@@H]1CCCO1 ZINC000059109168 463640704 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/nfs/dbraw/zinc/64/03/15/463640315.db2.gz RUHBKQLAWSCLGK-GFCCVEGCSA-N -1 1 333.413 2.039 40 10 EECBMM Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1C[C@H]1CCCO1 ZINC000059109169 463640321 /nfs/dbraw/zinc/64/03/21/463640321.db2.gz RUHBKQLAWSCLGK-GFCCVEGCSA-N -1 1 333.413 2.039 40 10 EECBMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1C[C@H]1CCCO1 ZINC000059109169 463640325 /nfs/dbraw/zinc/64/03/25/463640325.db2.gz RUHBKQLAWSCLGK-GFCCVEGCSA-N -1 1 333.413 2.039 40 10 EECBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccccc1 ZINC000222392686 464130048 /nfs/dbraw/zinc/13/00/48/464130048.db2.gz ZBSDEYPLIVTEHE-GDNBJRDFSA-N -1 1 339.420 2.351 40 10 EECBMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(OC)c1OC(C)=O ZINC000059418009 463642799 /nfs/dbraw/zinc/64/27/99/463642799.db2.gz DTBFYFWCTYXRIE-IZZDOVSWSA-N -1 1 339.394 2.118 40 10 EECBMM CCOc1ccc2ccccc2c1C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000015012634 462938022 /nfs/dbraw/zinc/93/80/22/462938022.db2.gz OSWPNBLXQMHTSF-UVTDQMKNSA-N -1 1 340.404 2.495 40 10 EECBMM O=C1[N-]C(=S)NC(=O)C1=CC=C(Cl)c1ccc(Cl)cc1 ZINC000000161740 462544483 /nfs/dbraw/zinc/54/44/83/462544483.db2.gz RNGOPYPJSXTVSL-POHAHGRESA-N -1 1 327.192 2.377 40 10 EECBMM CCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=S)N(CC)C1=O ZINC000409392105 466687992 /nfs/dbraw/zinc/68/79/92/466687992.db2.gz LBQAWFKUBVQHTA-FLIBITNWSA-N -1 1 338.816 2.385 40 10 EECBMM Cn1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1ccccn1 ZINC000016755628 462989686 /nfs/dbraw/zinc/98/96/86/462989686.db2.gz IDPBMGJORXYSIR-UHFFFAOYSA-N -1 1 342.380 2.263 40 10 EECBMM O=C1[N-]C(=S)S/C1=C\C=C\c1cn(Cc2ccccc2)nn1 ZINC000008220412 462772806 /nfs/dbraw/zinc/77/28/06/462772806.db2.gz WNXJRTGLPAKMMK-XOHVCTMJSA-N -1 1 328.422 2.371 40 10 EECBMM CC(=O)N(C)c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000096659666 463295370 /nfs/dbraw/zinc/29/53/70/463295370.db2.gz NSMZCDYEWOHNCG-UHFFFAOYSA-N -1 1 348.380 2.199 40 10 EECBMM CC1=NN(c2nc(C)cc(=O)[n-]2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000016266699 1352354369 /nfs/dbraw/zinc/35/43/69/1352354369.db2.gz GXAJGXBMNBUVEB-ZSOIEALJSA-N -1 1 333.351 2.366 40 10 EECBMM